REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ugy_1_H DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 4 S N -0.267 115.433 115.700 -0.001 0.000 2.617 4 S HA 0.571 5.041 4.470 0.000 0.000 0.283 4 S C 1.154 175.754 174.600 -0.000 0.000 1.189 4 S CA 0.390 58.590 58.200 -0.001 0.000 1.036 4 S CB 1.249 64.448 63.200 -0.001 0.000 1.014 4 S HN 1.303 nan 8.310 nan 0.000 0.522 5 G N 2.520 111.320 108.800 -0.000 0.000 3.124 5 G HA2 0.238 4.198 3.960 0.000 0.000 0.212 5 G HA3 0.238 4.198 3.960 0.000 0.000 0.212 5 G C 0.048 174.948 174.900 0.000 0.000 1.181 5 G CA -0.057 45.043 45.100 0.000 0.000 0.803 5 G HN 0.647 nan 8.290 nan 0.000 0.529 6 I N 0.927 121.497 120.570 0.000 0.000 2.354 6 I HA 0.240 4.410 4.170 0.000 0.000 0.292 6 I C 0.537 176.655 176.117 0.001 0.000 0.989 6 I CA -0.638 60.662 61.300 0.001 0.000 1.188 6 I CB 1.878 39.878 38.000 0.000 0.000 1.342 6 I HN -0.041 nan 8.210 nan 0.000 0.457 7 S N 5.842 121.543 115.700 0.002 0.000 2.579 7 S HA 0.234 4.704 4.470 0.000 0.000 0.275 7 S C -0.370 174.231 174.600 0.002 0.000 1.345 7 S CA -0.318 57.883 58.200 0.002 0.000 1.031 7 S CB 0.564 63.766 63.200 0.003 0.000 0.892 7 S HN 0.678 nan 8.310 nan 0.000 0.529 8 Q N 1.649 121.450 119.800 0.002 0.000 2.484 8 Q HA 0.770 5.110 4.340 0.000 0.000 0.285 8 Q C -1.258 174.745 176.000 0.004 0.000 1.097 8 Q CA -1.066 54.738 55.803 0.003 0.000 0.802 8 Q CB 1.757 30.496 28.738 0.001 0.000 1.444 8 Q HN 0.519 nan 8.270 nan 0.000 0.429 9 T N 0.170 114.727 114.554 0.005 0.000 2.896 9 T HA 0.387 4.737 4.350 0.000 0.000 0.297 9 T C -0.661 174.043 174.700 0.008 0.000 1.108 9 T CA -0.636 61.469 62.100 0.008 0.000 1.004 9 T CB 1.835 70.709 68.868 0.011 0.000 1.159 9 T HN 0.452 nan 8.240 nan 0.000 0.499 10 V N 2.588 122.508 119.914 0.011 0.000 2.655 10 V HA 0.339 4.459 4.120 0.000 0.000 0.300 10 V C -0.174 175.929 176.094 0.016 0.000 1.044 10 V CA 0.206 62.513 62.300 0.012 0.000 1.095 10 V CB 0.273 32.106 31.823 0.017 0.000 0.952 10 V HN 0.600 nan 8.190 nan 0.000 0.485 11 I N 5.336 125.911 120.570 0.008 0.000 2.499 11 I HA 0.518 4.688 4.170 0.000 0.000 0.288 11 I C -0.475 175.638 176.117 -0.006 0.000 1.048 11 I CA -0.794 60.512 61.300 0.010 0.000 1.062 11 I CB 2.079 40.077 38.000 -0.002 0.000 1.238 11 I HN 0.468 nan 8.210 nan 0.000 0.426 12 V N 2.427 122.352 119.914 0.018 0.000 2.815 12 V HA 1.107 5.227 4.120 0.000 0.000 0.314 12 V C 0.236 176.231 176.094 -0.165 0.000 1.064 12 V CA -0.104 62.176 62.300 -0.034 0.000 0.952 12 V CB 1.088 32.983 31.823 0.119 0.000 1.020 12 V HN 1.136 nan 8.190 nan 0.000 0.439 13 G N 2.780 111.233 108.800 -0.578 0.000 2.362 13 G HA2 0.166 4.126 3.960 0.000 0.000 0.517 13 G HA3 0.166 4.126 3.960 0.000 0.000 0.517 13 G C -2.796 171.798 174.900 -0.509 0.000 1.256 13 G CA -0.244 44.325 45.100 -0.885 0.000 1.027 13 G HN 1.135 nan 8.290 nan 0.000 0.491 14 P HA 0.599 nan 4.420 nan 0.000 0.281 14 P C -1.041 176.030 177.300 -0.382 0.000 1.264 14 P CA -0.462 62.476 63.100 -0.270 0.000 0.824 14 P CB 0.997 32.638 31.700 -0.098 0.000 1.092 15 W N -0.115 121.185 121.300 -0.000 0.000 2.587 15 W HA 0.480 5.140 4.660 -0.000 0.000 0.324 15 W C 0.492 177.011 176.519 -0.000 0.000 1.040 15 W CA 0.620 57.965 57.345 -0.000 0.000 1.222 15 W CB 1.900 31.360 29.460 -0.000 0.000 1.381 15 W HN 0.966 nan 8.180 nan 0.000 0.483 16 G N 1.012 109.924 108.800 0.185 0.000 2.341 16 G HA2 0.161 4.121 3.960 0.000 0.000 0.196 16 G HA3 0.161 4.121 3.960 0.000 0.000 0.196 16 G C -0.779 174.156 174.900 0.058 0.000 1.231 16 G CA -0.422 44.745 45.100 0.111 0.000 1.155 16 G HN 0.782 nan 8.290 nan 0.000 0.529 17 A N 0.267 123.112 122.820 0.041 0.000 2.540 17 A HA 0.562 4.883 4.320 0.000 0.000 0.239 17 A C 0.727 178.316 177.584 0.008 0.000 1.061 17 A CA 1.778 53.828 52.037 0.022 0.000 0.758 17 A CB 0.475 19.486 19.000 0.019 0.000 0.991 17 A HN 1.304 nan 8.150 nan 0.000 0.502 18 K N 0.000 120.400 120.400 0.000 0.000 2.780 18 K HA 0.000 4.320 4.320 0.000 0.000 0.191 18 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 18 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543